CompChem-Database: details for selected entry

CHEMBL5192226_p0 (2534599)

FormulaC53H78N4O10
MW931.22
InChIKeyOZGUWXOQYXLARI-MSPQJVJNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms145
Number_Heavy_Atoms67
Number_Rings7
Number_Bonds151
Rotat_Bonds21
Unbranched_Chain3
Chiral_Centers11
ONatoms14
HB_Donor2
HB_Acceptor7
OpenEye_HB_Donors2
OpenEye_HB_Acceptors8
Lipinski_HB_Donors2
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.51
logP8.2003
PSA173.78
MR257.018
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-416.14941
PM7_Total_Energy_ev-11261.02125
PM7_Electronic_Energy_ev-173883.30613
PM7_Dipole_Debye7.68797
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.625
PM7_LUMO_Energy_ev-1.627
PM7_COSMO_Area_square_ang773.06
PM7_COSMO_Volue_cubic_ang1191.54
PM7_Electron_Affinity_ev1.627
PM7_Ionization_Energy_ev8.625
PM7_Energy_Gap_ev6.998
PM7_Global_Hardness_ev3.499
PM7_Global_Softness_ev0.2857959416976279
PM7_Chemical_Potential_ev-5.126
PM7_Electronigativity_ev5.126
PM7_Back_Donation_Energy_ev-0.87475
PM7_Electrophilicity_ev3.75476936267505
OPENEYE_Name~{O}4-[[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-3~{a}-[3-(dimethylamino)propyl-(ethylcarbamoyl)carbamoyl]-9-hydroxy-1-isopropenyl-5~{a},5~{b},8,11~{a}-tetramethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysen-8-yl]methyl] ~{O}1-[(5-methoxy-1-methyl-4,7-dioxo-indol-3-yl)methyl] butanedioate
SMILESc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COC(=O)CCC(=O)OCC3(C4CCC5(C(C4(CCC3O)C)CCC6C5(CCC7(C6C(CC7)C(=C)C)C(=O)N(C(=O)NCC)CCCN(C)C)C)C)C
Canonical_SMILESCCNC(=O)N(C(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@]3(C)COC(=O)CCC(=O)OCc1cn(c2c1C(=O)C(=CC2=O)OC)C)O)C(=C)C)CCCN(C)C
InChI1/C53H78N4O10/c1-12-54-48(64)57(27-13-26-55(8)9)47(63)53-23-18-34(32(2)3)44(53)35-14-15-39-49(4)21-20-40(59)50(5,38(49)19-22-52(39,7)51(35,6)24-25-53)31-67-42(61)17-16-41(60)66-30-33-29-56(10)45-36(58)28-37(65-11)46(62)43(33)45/h28-29,34-35,38-40,44,59H,2,12-27,30-31H2,1,3-11H3,(H,54,64)/f/h54H
InChI_3D1S/C53H78N4O10/c1-12-54-48(64)57(27-13-26-55(8)9)47(63)53-23-18-34(32(2)3)44(53)35-14-15-39-49(4)21-20-40(59)50(5,38(49)19-22-52(39,7)51(35,6)24-25-53)31-67-42(61)17-16-41(60)66-30-33-29-56(10)45-36(58)28-37(65-11)46(62)43(33)45/h28-29,34-35,38-40,44,59H,2,12-27,30-31H2,1,3-11H3,(H,54,64)/t34-,35+,38+,39+,40-,44+,49-,50-,51+,52+,53-/m0/s1
AuxInfo1/1/N:41,9,36,38,40,37,39,43,44,42,45,51,50,16,17,47,48,15,18,19,23,22,20,24,21,53,52,5,1,46,49,10,3,25,26,7,8,28,27,30,12,13,2,29,4,6,11,14,33,35,32,34,31,55,57,54,56,59,64,61,62,58,60,63,65,66,67/E:(8,9)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4s5;d5s6;;d9;;;;;;;s16;;;s15;;s18;s19;s21;s10s15;s16;s17;s18;s25s26;s19;s11s20s21s29;s24s26;s23s27s28;s22s27s32;s28s30;s10;s32;s33;s34;s35;;;;;;s3;s12;s13s47;s35;;s41;s50;s50;s1s4s42;s14s51;s11s14s52;s43s44s53;d6;d7;d11;d12;d13;d14;s30;s8s45;s12s46;s13s49;s1;s5;s9;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s55;s64;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;15.3824,-6.3688,0;14.4995,-6.8382,0;12.3543,-2.8364,0;4.2899,-2.4226,0;5.2168,-5.2758,0;14.0695,-3.0775,0;13.6311,-5.1228,0;11.1578,-7.0376,0;10.2749,-7.507,0;7.7308,-5.9171,0;7.6259,-8.9153,0;13.072,-4.2938,0;11.2627,-4.0394,0;8.6138,-5.4477,0;8.5089,-8.4458,0;10.3797,-4.5088,0;13.0154,-5.9108,0;11.1928,-6.0382,0;9.4268,-6.977,0;7.6958,-6.9165,0;12.0757,-5.5687,0;6.7779,-8.3853,0;12.1107,-4.5694,0;10.3448,-5.5082,0;8.5439,-7.4465,0;9.4618,-5.9776,0;6.8129,-7.3859,0;14.4645,-7.8376,0;10.3098,-6.5076,0;8.5788,-6.4471,0;9.5229,-4.2287,0;5.0799,-7.6294,0;16.5727,-3.9344,0;3.0028,2.268,0;13.0504,2.1149,0;14.7656,1.8738,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.5988,-3.3737,0;4.9078,-4.3247,0;6.5039,-6.4349,0;13.56,-.4813,0;15.7847,-3.3187,0;13.4207,-1.4716,0;13.6992,.509,0;2.6938,1.3169,0;14.9967,-2.703,0;13.2815,-2.4618,0;13.8384,1.4992,0;.8675,-1.4978,0;.868,2.5138,0;11.5663,-2.2207,0;4.959,-1.6795,0;4.5476,-6.0189,0;13.9303,-4.0678,0;6.1223,-10.0078,0;-.8653,-.5013,0;3.3117,-2.2146,0;6.1949,-5.4838,0;3.7858,.5023,0;-.4337,1.2545,0;15.8064,-6.6338,0;15.3999,-5.8691,0;14.0142,-4.8014,0;13.9908,-5.4702,0;11.653,-6.968,0;11.3123,-7.5131,0;10.5827,-7.901,0;9.9403,-7.8785,0;7.2356,-5.9867,0;7.5763,-5.4416,0;7.9338,-9.3093,0;7.2914,-9.2868,0;12.8847,-3.8302,0;13.5135,-4.059,0;10.9549,-3.6454,0;11.5973,-3.6678,0;8.3059,-5.0537,0;8.9483,-5.0761,0;9.004,-8.3763,0;8.6634,-8.9214,0;9.8846,-4.5784,0;10.2252,-4.0333,0;12.7962,-6.3602,0;11.2102,-5.5385,0;9.4094,-7.4767,0;7.6784,-7.4162,0;12.1106,-6.0675,0;6.2888,-8.2813,0;13.9648,-7.8202,0;14.9642,-7.8551,0;14.447,-8.3373,0;10.8095,-6.5251,0;9.8101,-6.4901,0;10.2923,-7.0073,0;8.0791,-6.4296,0;9.0785,-6.4645,0;8.5963,-5.9474,0;9.0232,-4.2112,0;10.0226,-4.2462,0;9.5404,-3.729,0;5.1494,-8.1245,0;5.0103,-7.1343,0;4.5847,-7.699,0;16.2648,-4.3284,0;16.8805,-3.5404,0;16.9667,-4.2422,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;12.7426,1.7209,0;13.3583,2.5089,0;12.6564,2.4228,0;14.5783,2.3374,0;14.9529,1.4102,0;15.2292,2.0611,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.0744,-3.2192,0;4.1233,-3.5282,0;4.4323,-4.4792,0;5.3834,-4.1703,0;6.0284,-6.5893,0;6.9794,-6.2804,0;14.0551,-.5509,0;13.0648,-.4117,0;16.0925,-2.9247,0;15.4768,-3.7127,0;12.9256,-1.402,0;13.9159,-1.5412,0;14.1943,.4393,0;13.2041,.5786,0;15.0663,-2.2078,0;5.6271,-10.0774,0;
DuplicatesCHEMBL5192226_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192226_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192226_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192226_p0.sdf